7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione

C25H33N9O5 — CID 66996469

IUPAC7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ncn[nH]3)n2CCN(CC)CCO)n(CCc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C25H33N9O5/c1-3-10-33-24(36)22-23(32(25(33)37)11-9-18-7-5-6-8-19(18)34(38)39)28-21(16-20-26-17-27-29-20)31(22)13-12-30(4-2)14-15-35/h5-8,17,35H,3-4,9-16H2,1-2H3,(H,26,27,29)
InChIKeyUNRIWMBBXVFLDL-UHFFFAOYSA-N
MW539.60 g/mol
LogP0.94
Rot. Bonds14

About 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione

7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione (PubChem CID 66996469) has the molecular formula C25H33N9O5 and a molecular weight of 539.60 g/mol. Its IUPAC name is 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione
PubChem CID66996469
Molecular FormulaC25H33N9O5
Molecular Weight539.60 g/mol
Exact Mass539.26
IUPAC Name7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ncn[nH]3)n2CCN(CC)CCO)n(CCc2ccccc2[N+](=O)[O-])c1=O
InChIInChI=1S/C25H33N9O5/c1-3-10-33-24(36)22-23(32(25(33)37)11-9-18-7-5-6-8-19(18)34(38)39)28-21(16-20-26-17-27-29-20)31(22)13-12-30(4-2)14-15-35/h5-8,17,35H,3-4,9-16H2,1-2H3,(H,26,27,29)
InChIKeyUNRIWMBBXVFLDL-UHFFFAOYSA-N
XLogP0.94
TPSA170.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione (CID 66996469) is 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ncn[nH]3)n2CCN(CC)CCO)n(CCc2ccccc2[N+](=O)[O-])c1=O.
What is the InChIKey of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione?
The InChIKey is UNRIWMBBXVFLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O5/c1-3-10-33-24(36)22-23(32(25(33)37)11-9-18-7-5-6-8-19(18)34(38)39)28-21(16-20-26-17-27-29-20)31(22)13-12-30(4-2)14-15-35/h5-8,17,35H,3-4,9-16H2,1-2H3,(H,26,27,29).
What are the key properties of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione?
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione has a molecular weight of 539.60 g/mol, XLogP of 0.94, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(2-nitrophenyl)ethyl]-1-propyl-8-(1H-1,2,4-triazol-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66996469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).